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- ChemComp-6X5: ~{N}-[3-(ethoxymethyl)-2-[[4-[[(3~{R})-pyrrolidin-3-yl]methoxy]ph... -

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Basic information

EntryDatabase: PDB chemical components / ID: 6X5
NameName: ~{N}-[3-(ethoxymethyl)-2-[[4-[[(3~{R})-pyrrolidin-3-yl]methoxy]phenoxy]methyl]phenyl]-4-methyl-thieno[3,2-b]pyrrole-5-carboxamide

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Chemical information

Composition
Formula: C29H33N3O4S / Number of atoms: 70 / Formula weight: 519.655 / Formal charge: 0
Others

5lhi

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: 6X5 / Ideal coordinates details: Corina / Model coordinates PDB-ID: 5LHI
History
Create componentJul 12, 2016
Initial releaseFeb 22, 2017
External linksUniChem / ChemSpider / BindingDB / ChEMBL / PubChem / SureChEMBL / ZINC / Wikipedia search / Google search

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Structure visualization

Structure viewerMolecule:
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Details

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SMILES

CACTVS 3.385CCOCc1cccc(NC(=O)c2cc3sccc3n2C)c1COc4ccc(OC[CH]5CCNC5)cc4
OpenEye OEToolkits 2.0.5CCOCc1cccc(c1COc2ccc(cc2)OCC3CCNC3)NC(=O)c4cc5c(n4C)ccs5

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SMILES CANONICAL

CACTVS 3.385CCOCc1cccc(NC(=O)c2cc3sccc3n2C)c1COc4ccc(OC[C@@H]5CCNC5)cc4
OpenEye OEToolkits 2.0.5CCOCc1cccc(c1COc2ccc(cc2)OC[C@@H]3CCNC3)NC(=O)c4cc5c(n4C)ccs5

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InChI

InChI 1.03InChI=1S/C29H33N3O4S/c1-3-34-18-21-5-4-6-25(31-29(33)27-15-28-26(32(27)2)12-14-37-28)24(21)19-36-23-9-7-22(8-10-23)35-17-20-11-13-30-16-20/h4-10,12,14-15,20,30H,3,11,13,16-19H2,1-2H3,(H,31,33)/t20-/m1/s1

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InChIKey

InChI 1.03SQSNNQXVJVEDMY-HXUWFJFHSA-N

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SYSTEMATIC NAME

OpenEye OEToolkits 2.0.5~{N}-[3-(ethoxymethyl)-2-[[4-[[(3~{R})-pyrrolidin-3-yl]methoxy]phenoxy]methyl]phenyl]-4-methyl-thieno[3,2-b]pyrrole-5-carboxamide

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PDB entries

Showing all 1 items

PDB-5lhi:
Structure of the KDM1A/CoREST complex with the inhibitor N-[3-(ethoxymethyl)-2-[[4-[[(3R)-pyrrolidin-3-yl]methoxy]phenoxy]methyl]phenyl]-4-methylthieno[3,2-b]pyrrole-5-carboxamide

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